PC-Compounds ::= { { id { id cid 70551563 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, element { cl, f, f, f, o, o, o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 7, value -1 }, { aid 9, value -1 }, { aid 13, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 9, 10, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 24, 24, 24, 25, 26, 26, 27, 28, 30, 31, 32, 32, 32 }, aid2 { 25, 29, 29, 29, 18, 22, 20, 30, 13, 13, 23, 23, 30, 31, 16, 15, 16, 17, 20, 33, 34, 19, 18, 35, 21, 21, 23, 36, 37, 38, 25, 26, 27, 28, 29, 27, 28, 39, 40, 41, 31, 32, 42, 43, 44 }, order { single, single, single, single, single, single, single, single, single, double, single, double, double, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 33033, 10, -4 }, { 53575, 10, -4 }, { 56812, 10, -4 }, { 67092, 10, -4 }, { 11559, 10, -4 }, { -19085, 10, -4 }, { -42486, 10, -4 }, { -46709, 10, -4 }, { -42355, 10, -4 }, { -38009, 10, -4 }, { -7204, 10, -4 }, { -31393, 10, -4 }, { -39122, 10, -4 }, { -15373, 10, -4 }, { -17029, 10, -4 }, { -26177, 10, -4 }, { -2692, 10, -4 }, { -816, 10, -4 }, { -24299, 10, -4 }, { -12039, 10, -4 }, { -11618, 10, -4 }, { 22282, 10, -4 }, { -35508, 10, -4 }, { 43632, 10, -4 }, { 32875, 10, -4 }, { 22361, 10, -4 }, { 43551, 10, -4 }, { 33037, 10, -4 }, { 55043, 10, -4 }, { -15513, 10, -4 }, { -2416, 10, -3 }, { -23264, 10, -4 }, { -11485, 10, -4 }, { -2745, 10, -3 }, { 5591, 10, -4 }, { -13756, 10, -4 }, { -1297, 10, -4 }, { -10088, 10, -4 }, { 1424, 10, -3 }, { 51843, 10, -4 }, { 32916, 10, -4 }, { -27259, 10, -4 }, { -29087, 10, -4 }, { -12845, 10, -4 } }, y { { 31253, 10, -4 }, { -19578, 10, -4 }, { -17186, 10, -4 }, { -4215, 10, -4 }, { 26105, 10, -4 }, { -22287, 10, -4 }, { -5634, 10, -4 }, { 10563, 10, -4 }, { 34342, 10, -4 }, { 17682, 10, -4 }, { -42222, 10, -4 }, { -47817, 10, -4 }, { 4775, 10, -4 }, { 6181, 10, -4 }, { -3954, 10, -4 }, { 10239, 10, -4 }, { 11513, 10, -4 }, { 20902, 10, -4 }, { 19624, 10, -4 }, { -1779, 10, -3 }, { 24957, 10, -4 }, { 17345, 10, -4 }, { 24132, 10, -4 }, { -586, 10, -4 }, { 18645, 10, -4 }, { 7076, 10, -4 }, { 9681, 10, -4 }, { -1888, 10, -4 }, { -10173, 10, -4 }, { -34454, 10, -4 }, { -38022, 10, -4 }, { -29212, 10, -4 }, { -519, 10, -4 }, { -4676, 10, -4 }, { 8396, 10, -4 }, { -24811, 10, -4 }, { -17504, 10, -4 }, { 32276, 10, -4 }, { 5976, 10, -4 }, { 10644, 10, -4 }, { -9802, 10, -4 }, { -19302, 10, -4 }, { -33618, 10, -4 }, { -28433, 10, -4 } }, z { { -18412, 10, -4 }, { 13545, 10, -4 }, { -7822, 10, -4 }, { 6195, 10, -4 }, { 2119, 10, -4 }, { -8021, 10, -4 }, { -1039, 10, -4 }, { -15242, 10, -4 }, { 10107, 10, -4 }, { 24714, 10, -4 }, { -7807, 10, -4 }, { 7229, 10, -4 }, { -7134, 10, -4 }, { -12585, 10, -4 }, { -23648, 10, -4 }, { -4751, 10, -4 }, { -10278, 10, -4 }, { -134, 10, -4 }, { 5395, 10, -4 }, { -1963, 10, -3 }, { 7703, 10, -4 }, { 2341, 10, -4 }, { 13874, 10, -4 }, { 3266, 10, -4 }, { -6639, 10, -4 }, { 11779, 10, -4 }, { -6176, 10, -4 }, { 12244, 10, -4 }, { 3765, 10, -4 }, { -3519, 10, -4 }, { 8236, 10, -4 }, { 20327, 10, -4 }, { -32478, 10, -4 }, { -26925, 10, -4 }, { -16592, 10, -4 }, { -27874, 10, -4 }, { -17425, 10, -4 }, { 156, 10, -2 }, { 18918, 10, -4 }, { -13151, 10, -4 }, { 19687, 10, -4 }, { 18086, 10, -4 }, { 28467, 10, -4 }, { 23538, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434880B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 879683, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55972, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10305334 12 18198340646042545471", "11135609 12 18116702109970577352", "12156800 1 17318501644607431195", "12788726 201 18200878512453394989", "13135754 10 18336280031776462771", "13631057 29 17904489849991441580", "13726171 33 17770251484995889492", "1813 80 18262522464783354204", "20764821 26 18336835195455511498", "20775530 9 18045205288322268950", "21049683 271 9870590194223762801", "3383291 50 18343291591926252159", "3633792 109 18267846338259943749", "3737641 26 17830744505794631786", "4058900 60 17972027055775479829", "445580 42 18412538834253542898", "463206 1 18408882906989176776", "469060 322 14852166311758299563", "484985 159 18335978744247536403", "5486654 36 18410011070127486968", "5912855 24 18193852650099985032" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58666, 10, -2 }, { 1118, 10, -2 }, { 528, 10, -2 }, { 191, 10, -2 }, { 1494, 10, -2 }, { 505, 10, -2 }, { 15, 10, -2 }, { 189, 10, -2 }, { -205, 10, -2 }, { -525, 10, -2 }, { -102, 10, -2 }, { -125, 10, -2 }, { -1, 10, -1 }, { -173, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1250185, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3277, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 106, 13, 68, 137, 143, 196, 166, 170, 101, 160, 207, 158, 130, 168, 47, 211, 44, 167, 204, 188, 35, 93, 76, 80, 183, 162, 46, 147, 139, 88, 198, 199, 131, 175, 62, 43, 37, 75, 182, 163, 145, 127, 124, 94, 63, 12, 153, 109, 142, 117, 190, 57, 144, 138, 81, 157, 108, 50, 66, 173, 40, 107, 49, 171, 201, 98, 197, 28, 24, 174, 206, 126, 64, 19, 70, 96, 210, 92, 148, 125, 11, 51, 151, 176, 181, 122, 95, 200, 205, 111, 121, 123, 164, 146, 177, 192, 179, 65, 90, 135, 184, 91, 186, 54, 34, 152, 120, 103, 38, 30, 55, 22, 149, 45, 17, 26, 194, 180, 89, 136, 115, 119, 7, 154, 172, 41, 100, 79, 141, 185, 20, 33, 42, 27, 165, 116, 18, 140, 114, 133, 156, 5, 72, 85, 53, 202, 10, 208, 193, 71, 32, 21, 169, 87, 129, 14, 203, 113, 73, 128, 83, 105, 134, 60, 56, 69, 102, 29, 112, 36, 39, 161, 150, 86, 8, 187, 155, 159, 97, 191, 82, 25, 77, 59, 104, 16, 189, 3, 209, 178, 110, 61, 99, 52, 15, 58, 9, 31, 118, 74, 23, 84, 195, 4, 2, 48, 6, 78, 67, 132 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.18", "10 -0.9", "11 -0.57", "12 -0.57", "13 0.91", "14 -0.14", "15 0.14", "16 0.13", "17 -0.15", "18 0.08", "19 -0.18", "2 -0.34", "20 0.28", "21 -0.15", "22 0.08", "23 0.98", "24 -0.14", "25 0.18", "26 -0.15", "27 -0.15", "28 -0.15", "29 1.16", "3 -0.34", "30 0.72", "31 0.51", "32 0.06", "35 0.15", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "5 -0.17", "6 -0.43", "7 -0.52", "8 -0.52", "9 -0.9" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 5 acceptor", "1 7 acceptor", "1 7 anion", "1 8 acceptor", "1 9 acceptor", "3 9 10 23 anion", "6 14 16 17 18 19 21 rings", "6 22 24 25 26 27 28 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }